4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one

C13H16N4O2S — CID 87949298

IUPAC4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2)c2sc(N)nc12
InChIInChI=1S/C13H16N4O2S/c1-19-9-3-2-8(12-11(9)16-13(14)20-12)6-17-5-4-15-10(18)7-17/h2-3H,4-7H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHIVMSLBIFWTPBV-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.82
Rot. Bonds3

About 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one

4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one (PubChem CID 87949298) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one
PubChem CID87949298
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2)c2sc(N)nc12
InChIInChI=1S/C13H16N4O2S/c1-19-9-3-2-8(12-11(9)16-13(14)20-12)6-17-5-4-15-10(18)7-17/h2-3H,4-7H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHIVMSLBIFWTPBV-UHFFFAOYSA-N
XLogP0.82
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one (CID 87949298) is 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one is COc1ccc(CN2CCNC(=O)C2)c2sc(N)nc12.
What is the InChIKey of 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one?
The InChIKey is HIVMSLBIFWTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-19-9-3-2-8(12-11(9)16-13(14)20-12)6-17-5-4-15-10(18)7-17/h2-3H,4-7H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one?
4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one has a molecular weight of 292.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one is sourced from PubChem (CID 87949298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).